coronene;phthalic acid

C32H18O4 — CID 174757958

IUPACcoronene;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
InChIInChI=1S/C24H12.C8H6O4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-12H;1-4H,(H,9,10)(H,11,12)
InChIKeyRGTHNWGWOJUMIS-UHFFFAOYSA-N
MW466.49 g/mol
LogP8.00
Rot. Bonds2

About coronene;phthalic acid

coronene;phthalic acid (PubChem CID 174757958) has the molecular formula C32H18O4 and a molecular weight of 466.49 g/mol. Its IUPAC name is coronene;phthalic acid.

Molecular Properties

Compound Namecoronene;phthalic acid
PubChem CID174757958
Molecular FormulaC32H18O4
Molecular Weight466.49 g/mol
Exact Mass466.12
IUPAC Namecoronene;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
InChIInChI=1S/C24H12.C8H6O4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-12H;1-4H,(H,9,10)(H,11,12)
InChIKeyRGTHNWGWOJUMIS-UHFFFAOYSA-N
XLogP8.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze coronene;phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

naphthalene;phthalic acid
CID 158069637
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
barium(2+);hydride;phthalic acid
CID 173000011
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
dilithium;hydride;phthalic acid
CID 173011412
formaldehyde;phthalic acid
CID 174659618
azane;phthalic acid;hydrochloride
CID 175440203

Frequently Asked Questions

What is the IUPAC name of coronene;phthalic acid?
The IUPAC name of coronene;phthalic acid (CID 174757958) is coronene;phthalic acid.
What is the SMILES notation for coronene;phthalic acid?
The canonical SMILES for coronene;phthalic acid is O=C(O)c1ccccc1C(=O)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.
What is the InChIKey of coronene;phthalic acid?
The InChIKey is RGTHNWGWOJUMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12.C8H6O4/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-12H;1-4H,(H,9,10)(H,11,12).
What are the key properties of coronene;phthalic acid?
coronene;phthalic acid has a molecular weight of 466.49 g/mol, XLogP of 8.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for coronene;phthalic acid is sourced from PubChem (CID 174757958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).